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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Caustic Recycling Pilot Unit to Separate Sodium from LLW at Hanford Site - 12279

As part of the Department of Energy (DOE) sponsored Advanced Remediation Technologies initiative, a scheme was developed to combine Continuous Sludge Leaching (CSL), Near-Tank Cesium Removal (NTCR), and Caustic Recycling Unit (CRU) using Ceramatec technology, into a single system known as the Pilot Near-Tank Treatment System (PNTTS). The Cesium (Cs) decontaminated effluent from the NTCR process will be sent to the caustic recycle process for recovery of the caustic which will be reused in another cycle of caustic leaching in the CSL process. Such an integrated mobile technology demonstration will give DOE the option to insert this process for sodium management at various sites in Hanford, and will minimize the addition of further sodium into the waste tanks. This allows for recycling of the caustic used to remove aluminum during sludge washing as a pretreatment step in the vitrification of radioactive waste which will decrease the Low Level Waste (LLW) volume by as much as 39%. The CRU pilot process was designed to recycle sodium in the form of pure sodium hydroxide. The basis for the design of the 1/4 scale pilot caustic recycling unit was to demonstrate the efficient operation of a larger scale system to recycle caustic from the NTCR effluent stream from the Parsons process. The CRU was designed to process 0.28 liter/minute of NTCR effluent, and generate 10 M concentration of 'usable' sodium hydroxide. The proposed process operates at 40 deg. C to provide additional aluminum solubility and then recover the sodium hydroxide to the point where the aluminum is saturated at 40 deg. C. A system was developed to safely separate and vent the gases generated during operation of the CRU with the production of 10 M sodium hydroxide. Caustic was produced at a rate between 1.9 to 9.3 kg/hr. The CRU was located inside an ISO container to allow for moving of the unit close to tank locations to process the LLW stream. Actual tests were conducted with the NTCR effluent simulant from the Parsons process in the CRU. The modular CRU is easily scalable as a standalone system for caustic recycling, or for NTTS integration or for use as an In-Tank Treatment System to process sodium bearing waste to meet LLW processing needs at the Hanford site. The standalone pilot operation of the CRU to recycle sodium from NTCR effluent places the technology demonstration at TRL level 6. Multiple operations were performed with the CRU to process up to 500 gallons of the NTCR effluent and demonstrate an efficient separation of up to 70 % of the sodium without solids precipitation while producing 10 M caustic. Batch mode operation was conducted to study the effects of chemistry variation, establish the processing rate, and optimize the process operating conditions to recycle caustic from the NTCR effluent. The performance of the CRU was monitored by tracking the density parameter to control the concentration of caustic produced. Different levels of sodium were separated in tests from the effluent at a fixed operating current density and temperature. The voltage of the modules remained stable during the unit operation which demonstrated steady operation to separate sodium from the NTCR effluent. The sodium transfer current efficiency was measured in testing based on the concentration of caustic produced. Measurements showed a current efficiency of 99.8% for sodium transfer from the NTCR effluent to make sodium hydroxide. The sodium and hydroxide contents of the anolyte (NTCR feed) and catholyte (caustic product) were measured before and after each batch test. In two separate batch tests, samples were taken at different levels of sodium separation and analyzed to determine the stability of the NTCR effluent after sodium separation. The stability characteristics and changes in physical and chemical properties of the NTCR effluent chemistry after separation of sodium hydroxide as a function of storage time were evaluated. Parameters such as level of precipitated alumina, total alkalinity, analysis of Al, Na, K, Cs, Fe, OH, nitrate, nitrite, total dissolved and undissolved solids, viscosity, density, and other parameters of the NTCR effluent were measured. Changes in rheology and properties of NTCR stream to support downstream handling of the effluent after sodium separation was the basis for the analysis. The results show that the NTCR effluent is stable without the precipitation of aluminum hydroxide after 70% of the sodium was separated from the effluent. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Metal-to-metal charge transfer between dopant and host ions: Photoconductivity of Yb-doped CaF{sub 2} and SrF{sub 2} crystals

Dopant-to-host electron transfer is calculated using ab initio wavefunction-based embedded cluster methods for Yb/Ca pairs in CaF{sub 2} and Yb/Sr pairs in SrF{sub 2} crystals to investigate the mechanism of photoconductivity. The results show that, in these crystals, dopant-to-host electron transfer is a two-photon process mediated by the 4f{sup N−1}5d excited states of Y b{sup 2+}: these are reached by the first photon excitation; then, they absorb the second photon, which provokes the Y b{sup 2+} + Ca{sup 2+} (Sr{sup 2+}) → Y b{sup 3+} + Ca{sup +} (Sr{sup +}) electron phototransfer. This mechanism applies to all the observed Y b{sup 2+} 4f–5d absorption bands with the exception of the first one: Electron transfer cannot occur at the first band wavelengths in CaF{sub 2}:Y b{sup 2+} because the Y b{sup 3+}–Ca{sup +} states are not reached by the two-photon absorption. In contrast, Yb-to-host electron transfer is possible in SrF{sub 2}:Y b{sup 2+} at the wavelengths of the first 4f–5d absorption band, but the mechanism is different from that described above: first, the two-photon excitation process occurs within the Y b{sup 2+} active center, then, non-radiative Yb-to-Sr electron transfer can occur. All of these features allow to interpret consistently available photoconductivity experiments in these materials, including the modulation of the photoconductivity by the absorption spectrum, the differences in photoconductivity thresholds observed in both hosts, and the peculiar photosensitivity observed in the SrF{sub 2} host, associated with the lowest 4f–5d band.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

BET N-terminal bromodomain inhibition selectively blocks Th17 cell differentiation and ameliorates colitis in mice

T-helper 17 (Th17) cells have important functions in adaptor immunity and have also been implicated in inflammatory disorders. The bromodomain and extraterminal domain (BET) family proteins regulate gene transcription during lineage-specific differentiation of naïve CD4 + T cells to produce mature T-helper cells. Inhibition of acetyl-lysine binding of the BET proteins by pan-BET bromodomain (BrD) inhibitors, such as JQ1, broadly affects differentiation of Th17, Th1, and Th2 cells that have distinct immune functions, thus limiting their therapeutic potential. Whether these BET proteins represent viable new epigenetic drug targets for inflammatory disorders has remained an unanswered question. In this study, we report that selective inhibition of the first bromodomain of BET proteins with our newly designed small molecule MS402 inhibits primarily Th17 cell differentiation with a little or almost no effect on Th1 or Th2 and Treg cells. MS402 preferentially renders Brd4 binding to Th17 signature gene loci over those of housekeeping genes and reduces Brd4 recruitment of p-TEFb to phosphorylate and activate RNA polymerase II for transcription elongation. Furthermore, we show that MS402 prevents and ameliorates T-cell transfer-induced colitis in mice by blocking Th17 cell overdevelopment. Thus, selective pharmacological modulation of individual bromodomains likely represents a strategy for treatment of inflammatory bowel diseases.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Coherent Transfer of Lattice Entropy via Extreme Nonlinear Phononics in Metal Halide Perovskites

Entropy transfer in metal halide perovskites, characterized by significant lattice anharmonicity and low stiffness, underlies the remarkable properties observed in their optoelectronic applications, ranging from solar cells to lasers. The conventional view of this transfer involves stochastic processes occurring within a thermal bath of phonons, where the lattice arrangement and energy flow from higher- to lower-frequency modes. Here, we unveil a comprehensive chronological sequence detailing a conceptually distinct coherent transfer of entropy in a prototypical perovskite CH 3 NH 3 Pbl 3 . The terahertz periodic modulation imposes vibrational coherence into electronic states, leading to the emergence of mixed (vibronic) quantum beat between approximately 3 and 0.3 THz. We highlight a well-structured bidirectional time-frequency transfer of these diverse phonon modes, each developing at different times and transitioning from high to low frequencies from 3 to 0.3 THz, before reversing direction and ascending to around 0.8 THz. First-principles molecular dynamics simulations disentangle a complex web of coherent-phononic coupling pathways and identify the salient roles of the initial modes in shaping entropy evolution at later stages. Capitalizing on coherent entropy transfer and dynamic anharmonicity presents a compelling opportunity to exceed the fundamental thermodynamic (Shockley-Queisser) limit of photoconversion efficiency and to pioneer novel optoelectronic functionalities. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Characterization of 3D Cirrus Cloud and Radiation Fields Using ARS/AIRS/MODIS data and its Application to Climate Model

During the report period, we have made the following research accomplishments. First, we performed analysis for a number of MODIS scenes comprising of heavy dust events and ice clouds, covering regions of frequent dust outbreaks in East Asia, Middle East, and West Africa, as well as areas associated with long-range dust transports over the Equatorial Tropical Atlantic Ocean. These scenes contain both dust/aerosols and clouds. We collected suitable aerosol/ice-cloud data, correlated ice cloud and aerosol parameters by means of statistical analysis, and interpreted resulting correlation trends based on the physical principles governing cloud microphysics. Aerosol and cloud optical depths and cloud effective particle size inferred from MODIS for selected domains were analyzed from which the parameters including dust aerosol number concentration, ice cloud water path, and ice particle number concentration were subsequently derived. We illustrated that the Twomey (solar albedo) effect can be statistically quantified based on the slope of best-fit straight lines in the correlation study. Analysis of aerosol and cloud retrieval products revealed that for all cases, the region with a larger dust aerosol optical depth is always characterized by a smaller cloud particle size, consistent with the Twomey hypothesis for aerosol-cloud interactions. Second, we developed mean correlation curves with uncertainties associated with small ice-crystal concentration observations for the mean effective ice crystal size (De) and ice water content (IWC) by dividing the atmosphere into three characteristic regions: Tropics cirrus, Midlatitude cirrus, including a temperature classification to improve correlation, and Arctic ice clouds. We illustrated that De has a high correlation with IWC based on theoretical consideration and analysis of thousands of observed ice crystal data obtained from a number of ARM-DOE field campaigns and other experiments. The correlation has the form: ln(De) = a + b ln(IWC) + c ((ln(IWC))2, where a, b, and c are fitting coefficients and are functions of three regions. We demonstrated that this correlation can be effectively incorporated in GCMs and climate models that predict IWC - a significant advance in ice microphysics parameterization for interactive cloud-radiation analysis and feedback. Substantial July mean differences are shown in the OLR (W/m2) and precipitation (mm/day) patterns between UCLA GCM simulations based on Des determined from the De-IWC correlations and the control run using a fixed ice crystal size. Third, in order to improve the computation of spectral radiative transfer processes in the WRF model, we developed a consistent and efficient radiation scheme that can better resolve the spectral bands, determine the cloud optical properties, and provide more reliable and accurate radiative heating fields. In the newly developed radiation module, we have implemented in WRF a modified and improved version referred to as the Fu-Liou-Gu scheme, which includes a combination of delta-four-stream and delta-two-stream approximations for solar and IR flux calculations, respectively. This combination has been proven to be computationally efficient and at the same time to produce a high degree of accuracy. The incorporation of nongray gaseous absorption in multiple scattering atmospheres was based on the correlated k-distribution method. The solar and IR spectra are divided into 6 and 12 bands, respectively, according to the location of absorption bands of H2O, CO2, O3, CH4, N2O, and CFCs. We further included absorption by the water vapor continuum and a number of minor absorbers in the solar spectrum leading to an additional absorption of solar flux in a clear atmosphere on the order of 1-3 W/m2. Additionally, we incorporated the ice microphysics parameterization that includes an interactive mean effective ice crystal size in association with radiation parameterizations. The Fu-Liou-Gu scheme is an ideal tool for the simulation of radiative transfer and ice microphysics within the domain of WRF. It is particularly useful for studying direct and indirect aerosol radiative effects associated with ice cloud formation. The newly implemented radiation module has been demonstrated to work well in WRF and can be effectively used for studies related to cirrus cloud formation and evolution as well as aerosol-cloud-radiation interactions. With the newly implemented radiation scheme, the simulations of cloud cover and ice water path have been improved for cirrus clouds, with a more consistent comparison with the corresponding MODIS observations, especially for optically thin cirrus with an improvement of about 20% in the simulated mean ice water path.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The Simons Observatory: validation of reconstructed power spectra from simulated filtered maps for the small aperture telescope survey

We present a transfer function-based method to estimate angular power spectra from filtered maps for cosmic microwave background (CMB) surveys. This is especially relevant for experiments targeting the faint primordial gravitational wave signatures in CMB polarisation at large scales, such as the Simons Observatory (SO) small aperture telescopes. While timestreams can be filtered to mitigate the contamination from low-frequency noise, usual methods that calculate the mode coupling at individual multipoles can be challenging for experiments covering large sky areas or reaching few-arcminute resolution. The method we present here, although approximate, is more practical and faster for larger data volumes. We validate it through the use of simulated observations approximating the first year of SO data, going from half-wave plate-modulated timestreams to maps, and using simulations to estimate the mixing of polarisation modes induced by an example of time-domain filtering. We show its performance through an example null test and with an end-to-end pipeline that performs inference on cosmological parameters, including the tensor-to-scalar ratio r. The performance demonstration uses simulated observations at multiple frequency bands. We find that the method can recover unbiased parameters for our simulated noise levels.

CMBR experiments↗
DOE OSTI2012

AHTR Mechanical, Structural, And Neutronic Preconceptual Design

This report provides an overview of the mechanical, structural, and neutronic aspects of the Advanced High Temperature Reactor (AHTR) design concept. The AHTR is a design concept for a large output Fluoride salt cooled High-temperature Reactor (FHR) that is being developed to enable evaluation of the technology hurdles remaining to be overcome prior to FHRs becoming a commercial reactor class. This report documents the incremental AHTR design maturation performed over the past year and is focused on advancing the design concept to a level of a functional, self-consistent system. The AHTR employs plate type coated particle fuel assemblies with rapid, off-line refueling. Neutronic analysis of the core has confirmed the viability of a 6-month 2-batch cycle with 9 weight-percent enriched uranium fuel. Refueling is intended to be performed automatically under visual guidance using dedicated robotic manipulators. The present design intent is for used fuel to be stored inside of containment for at least 6 months and then transferred to local dry wells for intermediate term, on-site storage. The mechanical and structural concept development effort has included an emphasis on transportation and constructability to minimize construction costs and schedule. The design intent is that all components be factory fabricated into rail transportable modules that are assembled into subsystems at an on-site workshop prior to being lifted into position using a heavy-lift crane in an open-top style construction. While detailed accident identification and response sequence analysis has yet to be performed, the design concept incorporates multiple levels of radioactive material containment including fully passive responses to all identified design basis or non-very-low frequency beyond design basis accidents. Key building design elements include: 1) below grade siting to minimize vulnerability to aircraft impact, 2) multiple natural circulation decay heat rejection chimneys, 3) seismic base isolation, and 4) decay heat powered back-up electricity generation. The report provides a preconceptual design of the manipulators, the fuel transfer system, and the salt transfer loops. The mechanical handling of the fuel and how it is accomplished without instrumentation inside the salt is described within the report. All drives for the manipulators reside outside the reactor top flange. The design has also taken into account the transportability of major components and how they will be assembled on site

Varma, Venugopal Koikal↗
DOE OSTI2016

Legionella pneumophila S1P-lyase targets host sphingolipid metabolism and restrains autophagy

Autophagy is an essential component of innate immunity, enabling the detection and elimination of intracellular pathogens. Legionella pneumophila, an intracellular pathogen that can cause a severe pneumonia in humans, is able to modulate autophagy through the action of effector proteins that are translocated into the host cell by the pathogen’s Dot/Icm type IV secretion system. Many of these effectors share structural and sequence similarity with eukaryotic proteins. Indeed, phylogenetic analyses have indicated their acquisition by horizontal gene transfer from a eukaryotic host. Here we report that L. pneumophila translocates the effector protein sphingosine-1 phosphate lyase (LpSpl) to target the host sphingosine biosynthesis and to curtail autophagy. Our structural characterization of LpSpl and its comparison with human SPL reveals high structural conservation, thus supporting prior phylogenetic analysis. Here, we show that LpSpl possesses S1P lyase activity that was abrogated by mutation of the catalytic site residues. L. pneumophila triggers the reduction of several sphingolipids critical for macrophage function in an LpSpl-dependent and -independent manner. LpSpl activity alone was sufficient to prevent an increase in sphingosine levels in infected host cells and to inhibit autophagy during macrophage infection. LpSpl was required for efficient infection of A/J mice, highlighting an important virulence role for this effector. Thus, we have uncovered a previously unidentified mechanism used by intracellular pathogens to inhibit autophagy, namely the disruption of host sphingolipid biosynthesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Negative polarity of phenyl-C{sub 61} butyric acid methyl ester adjacent to donor macromolecule domains

Interfacial fields within organic photovoltaics influence the movement of free charge carriers, including exciton dissociation and recombination. Open circuit voltage (V{sub oc}) can also be dependent on the interfacial fields, in the event that they modulate the energy gap between donor HOMO and acceptor LUMO. A rise in the vacuum level of the acceptor will increase the gap and the V{sub oc}, which can be beneficial for device efficiency. Here, we measure the interfacial potential differences at donor-acceptor junctions using Scanning Kelvin Probe Microscopy, and quantify how much of the potential difference originates from physical contact between the donor and acceptor. We see a statistically significant and pervasive negative polarity on the phenyl-C{sub 61} butyric acid methyl ester (PCBM) side of PCBM/donor junctions, which should also be present at the complex interfaces in bulk heterojunctions. This potential difference may originate from molecular dipoles, interfacial interactions with donor materials, and/or equilibrium charge transfer due to the higher work function and electron affinity of PCBM. We show that the contact between PCBM and poly(3-hexylthiophene) doubles the interfacial potential difference, a statistically significant difference. Control experiments determined that this potential difference was not due to charges trapped in the underlying substrate. The direction of the observed potential difference would lead to increased V{sub oc}, but would also pose a barrier to electrons being injected into the PCBM and make recombination more favorable. Our method may allow unique information to be obtained in new donor-acceptor junctions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Development of Robotic Crawlers for Inspection of Radioactive Waste Tanks and Transfer Lines - 19573

The leaks in the primary liner of Double Shell Tank (DST) 241-AY-102 have motivated a number of research efforts to develop inspection tools that can obtain information regarding the integrity of the Hanford DSTs. Recently, there have been additional concerns regarding the DST secondary liners as well various pipelines within the waste transfer system. Over the past few years, Florida International University (FIU) has developed a pneumatic pipe crawler that can navigate through 3- and 4-inch diameter pipes and provide visual feedback while traveling through pipelines in excess of 100 feet and multiple 90 degree elbows. Recent updates to the crawler include a new sensor module that can provide information regarding environmental conditions within the pipeline and a mapping of the interior surface of the line. The sensor module is a carousel type device that can rotate 360 degrees and is placed near the front of the 3- and 4- inch crawler. The module can house a number of sensors including temperature, pressure, radiation, Lidar, optical camera and an inertial measurement unit (IMU). The intent of the module is to improve the functionality of the crawler by providing environmental conditions within the pipe and internal surface topography maps that can assist in understanding potential wear, pitting or thinning of the pipe. In addition to the 3- and 4-inch crawler, FIU is developing a 6-inch crawler that utilizes the same principles as the smaller unit. The objective of this tool is to navigate through the 6-inch drain lines leading to the drain channels within the foundation underneath the secondary liner of the DSTs. This crawler will house a miniature rover that will be deployed at the end of the drain pipe, where it connects to the foundation. The miniature rover will operate upside down, via magnets, underneath the secondary liner within the drain slots and provide visual information regarding the condition of the secondary liner. Thinning of the secondary liner has been noted from the annulus of the some of the DSTs, but it is unclear if the thinning is isolated to locations near the annulus. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Steric Modulation of Protein‐Mediated Nanoparticle Assembly: Controlling Cluster Size, Polydispersity, and FRET Responses by Rebalancing Short‐ and Long‐Range Interactions

Understanding and manipulating protein-nanoparticle interactions is of broad interest to fields ranging from nanomedicine to the biological fabrication of functional hierarchical materials. This study investigates how steric forces introduced by a pegylated derivative of superfolder green fluorescent protein (sfGFP) that is monofunctional for silica binding modulate the delicate interplay of long-range (electrostatic and van der Waals) and short-range (protein-mediated) interactions in pH-responsive silica nanoparticle (SiNP) assembly by bifunctional silica-binding sfGFP. Increasing the length of the PEG segment and pre-incubating SiNPs with increasing concentrations of pegylated proteins enables precise control over cluster size within the 800–1450 nm range with a sixfold decrease in polydispersity index to a remarkable 0.1 endpoint. Weakening short-range attractive interactions via mutagenesis extends this control to clusters in the 50–250 nm range and reveals that the Förster resonance energy transfer (FRET) efficiency of clusters scales linearly with cluster diameter below 230 nm but increases only by 15% as clusters grow to 1450 nm. Furthermore, these findings enable the development of a system that provides an optical readout to dynamic changes in solution conditions enacted by a combination of pH adjustment and ion charge screening.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Expression of membrane protein disulphide isomerase A1 (PDIA1) disrupt a reducing microenvironment in endometrial epithelium for embryo implantation

Various proteins in the endometrial epithelium are differentially expressed in the receptive phase and play a pivotal role in embryo implantation. The Protein Disulphide Isomerase (PDI) family contains 21 members that function as chaperone proteins through their redox activities. Although total PDIA1 protein expression was high in four common receptive (Ishikawa and RL95-2) and non-receptive (HEC1-B and AN3CA) endometrial epithelial cell lines, significantly higher membrane PDIA1 expression was found in non-receptive AN3CA cells. In Ishikawa cells, oestrogen up-regulated while progesterone down-regulated membrane PDIA1 expression. Moreover, mid-luteal phase hormone treatment down-regulated membrane PDIA1 expression. Furthermore, oestrogen at 10 nM reduced spheroid attachment on Ishikawa cells. Interestingly, inhibition of PDIA1 function by bacitracin or 16F16 increased the spheroid attachment rate onto non-receptive AN3CA cells. Over-expression of PDIA1 in receptive Ishikawa cells reduced the spheroid attachment rate and significantly down-regulated integrin β3 levels, but not integrin αV and E-cadherin. Addition of reducing agent TCEP induced a sulphydryl-rich microenvironment and increased spheroid attachment onto AN3CA cells and human primary endometrial epithelial cells collected at LH+7/8 days. The luminal epithelial cells from human endometrial biopsies had higher PDIA1 protein expression in the proliferative phase than in the secretory phase. Our findings suggest oestrogen and progesterone regulate PDIA1 expression, resulting in the differential expressions of membrane PDIA1 protein to modulate endometrial receptivity. This suggests that membrane PDIA1 expression prior to embryo transfer could be used to predict endometrial receptivity and embryo implantation in women undergoing assisted reproduction treatment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Watching Polarons Move in the Energy and Frequency Domains Using Color Impedance Spectroscopy

The hybrid electronic–ionic transport property of π-conjugated polymers enables new (opto)electrochemical device constructs for energy conversion and storage and biosensing applications. One major challenge is separating the energy and frequency dependence of Faradaic events–those involving charge transfer and the redox processes of the conjugated backbone–from the non-Faradaic components, such as ionic motion. Herein, we combine optical spectroscopy with electrochemical impedance spectroscopy (EIS) to resolve the frequency response of ionic–electronic coupling as a function of electrochemical doping potential. First, using EIS, we identify two different frequency regimes resulting in potential-dependent capacitive elements on the order of ~10 μF/cm 2 in a high-frequency regime and ~50–150 μF/cm 2 in a low-frequency regime. Given the larger magnitude and greater potential dependence, we posit that polaronic motion is more likely to occur at low frequencies (<1 kHz) and overlaps with ionic motion. The use of color impedance spectroscopy (CIS) enables observation of polaronic motion with frequency modulation. We observe that higher doping potentials show a greater motion of polarons above the DC-bias baseline concentration for onset in electrochemical doping, but all potentials considered demonstrate a critical frequency at which the polaronic motion is “frozen” (~40 Hz). Furthermore, this critical information obtained from CIS in highly dielectric environments offers a unique figure of merit for future studies on electronic–ionic coupling by which to compare across polymer/electrolyte interfaces, including the role of a charge-supporting electrolyte, a solvent, and alternative Faradaic processes (e.g., electrocatalysis).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Predeployment progress of the Canister Deposition Field Demonstration

This report updates the high-level test plan for evaluating surface deposition on three commercial 32PTH2 spent nuclear fuel (SNF) canisters inside NUTECH Horizontal Modular Storage (NUHOMS) Advanced Horizontal Storage Modules (AHSMs) from Orano (formerly Transnuclear Inc.) and provides a summary of the surface sampling activities that have been conducted to date. The details contained in this report represent the best designs and approaches explored for testing as of this publication. Given the rapidly developing nature of this test program, some of these plans may change to accommodate new objectives or requirements. One goal of this testing is to collect defensible and detailed dust deposition measurements from the surface of dry storage canisters in a marine coastal environment to guide chloride-induced stress corrosion cracking (CISCC) research. Another goal is to provide data for the validation of computational fluid dynamics (CFD) based deposition modeling. To facilitate surface sampling, the otherwise highly prototypic dry storage systems will not contain SNF but rather will be electrically heated to mimic the decay heat and thermal hydraulic environment. Test and heater design is supported by detailed CFD modeling. Instrumentation throughout the canister, storage module, and environment will provide extensive information about the thermal-hydraulic behavior of horizontal dry cask storage systems. Manual sampling over a comprehensive portion of the canister surface at regular time intervals will offer detailed quantification and composition of the deposited particulates from a realistic storage environment. Discussions of a potential host site for the Canister Deposition Field Demonstration (CDFD) are ongoing. Until a host site is chosen, testing of key CDFD hardware components including the heater assemblies, power skid, and remote data acquisition system will continue. Functional testing of the finalized heater assemblies and test apparatus started this fiscal year. These initial heater tests have shown the assemblies are performing within design specifications. Staged surface sampling of a mockup of a canister outside the AHSM on a transfer skid was also performed. Refinements to the sampling procedures and techniques were captured from observation of these activities and lessons-learned debriefs. These updated sampling procedures and techniques are planned to be tested again in the field using the mockup in order to assure personnel are using the most accurate and repeatable methods possible prior to deployment for actual CDFD testing.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Towards smarter green infrastructure: Fusing bark ecology and stemflow hydrodynamics on tree stems

A wide array of bark surfaces sheath wooded plants in rural and urban areas alike. Much work has examined the function and role of bark in different contexts and different environs, including urban areas, finding that it is rich in life and can play a role in the transfer of water and matter to the ground surface. Accordingly, this paper presents a first step to weld and fuse bark ecology and stemflow hydrodynamics. It is an effort to develop a physically-based understanding of the transport of water and matter (e.g., solutes, particulates, microorganisms) along tree stems using relevant equations to allow a more informed consideration of bark in green infrastructure initiatives. In particular, the hydrodynamical equations are based on the conservation of water mass, conservation of momentum, and conservation of scalar mass. These equations, coupled with contemplation of corticular life, underpin and substantiate bark’s unifying role as a modulator and cultivator. By elucidating the ‘black box’ of the tree stem and utilizing the formulations set forth in this paper, urban foresters and planners can develop green infrastructure to help advance ecosystem services and sustainability development goals (SDG), especially SDG 11 and SDG 15.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

SAM: A Modern System Code for Advanced Non-LWR Safety Analysis

The System Analysis Module (SAM), developed at Argonne National Laboratory and by collaborators at other organizations, is for advanced non–light water reactor safety analysis. SAM aims to provide fast-running, modest-fidelity, whole-plant transient analysis capabilities that are essential for fast-turnaround design scoping and engineering analyses of advanced reactor concepts. To facilitate code development, SAM utilizes the MOOSE object-oriented application framework, its underlying finite element library, and linear and nonlinear solvers to leverage modern advanced software environments and numerical methods. SAM aims to solve tightly coupled physical phenomena, including fission reaction, heat transfer, fluid dynamics, and thermal-mechanical responses in advanced reactor structures, systems, and components with high accuracy and efficiency. Finally, this paper gives an overview of the SAM code development, including goals and functional requirements, physical models, current capabilities, verification and validation, software quality assurance, and examples of simulations for advanced nuclear reactor applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2018

Development and Rigorous Validation of Modules for Predicting Organic Aerosol CCN Activity from Molecular Properties

The indirect interaction of anthropogenic aerosols with clouds (aerosol indirect forcing) represents one of the main uncertainties in climate projections, and reducing this uncertainty requires improved understanding of the aerosol life cycle, including atmospheric aging and the ability to nucleate cloud droplets or crystals. A key parameter that links the chemical properties of aerosol to its nucleating properties, and ultimately to aerosol indirect forcing, is its hygroscopicity (ability to uptake water). One way to compare and systematize the ability of various chemical compounds or particle types to nucleate cloud drops is via the hygroscopicity parameter κ, which can be used directly in global models to simulate aerosol indirect forcing. In this project we further investigated the relationships between the chemical composition of organic aerosol particles, which are known to be important components of atmospheric particulate matter, and their ability to serve as cloud condensation nuclei (CCN). In particular, we isolated the role of viscosity on κ by applying methods similar to those we used previously in our DOE/ASR research. Our motivation for the focus on viscosity was through its link to particle phase state. Particle phase affects water uptake on timescales relevant to the laboratory and also likely relevant to atmospheric processes, with reduced apparent hygroscopicities for semisolid and solid particles, compared with liquid particles. Water uptake itself affects viscosity, an important feedback that we explored in this project. The objectives of the project were as follows: (1) measure the effects of molecular structure, temperature, and relative humidity on the viscosity of organic aerosol formed via controlled laboratory experiments, (2) measure the effects of organic aerosol viscosity on water uptake and CCN activity above and below water saturation, (3) further develop the κ parameterization of organic aerosol hygroscopicity to include viscosity/phase, and (4) experimentally validate the κ parameterization for organic aerosol with chemical composition ranging from relatively simple to complex. It was proposed that particle viscosity exerts a kinetic control on equilibrium water uptake. High viscosity was expected to delay water uptake based on diffusional limitations. This would manifest itself in reduced observed CCN activity or κ. Understanding the interplay between water content and viscosity (composition control on particle viscosity) and between viscosity and equilibrium water content (diffusional control on water uptake) were the overall science objectives of this grant. Targeted experiments were carried out to test the kinetic control hypothesis. These experiments included studies that explicitly measured the equilibration time scale of water uptake, and experiments that tested the role of viscous particle coatings on the observed CCN activity. From the combined work, it is concluded that mass transfer limitations by glassy organic particles are unlikely to affect cloud droplet activation near laboratory temperatures. This implies that viscosity does not need to be included in parameterizations that link particle chemical composition and κ. A parameterization to predict κ through the UNIFAC group contribution method was developed with previous ASR funding. As planned, this computational module was further developed and validated here through targeted laboratory studies. The computational module has been made available as free software under the GNU public license. A database of κ-values to aid model development has been compiled and is available online via an open access model. In conducting this work, significant effort was made to understand how aerosol composition, including the associated aerosol water content, affects viscosity. This included a study detailing the influence of functional group composition on organic aerosol viscosity. We identified a strong link between volatility and viscosity. Functional groups responsible for low vapor pressure also promote high viscosity. Specifically, carboxylic acid and hydroxyl groups were identified as major contributors to high viscosity. Several studies were carried out to characterize the link between composition and the glass-to-liquid phase transition. Compositions tested include models of organic/inorganic particles and models of complex organic aerosol formed through secondary processes. A simple computational model to predict the amorphous phase diagram was developed and tested. Excellent agreement between model and measurements was obtained for organic/inorganic mixtures. The computational model is simple enough to be included in global model simulations. However, constraints of input parameters such as the Gordon-Taylor constant for binary mixtures for a wide range of complex mixtures have not yet been fully evaluated. Combined, the performed work provides new constraints on the amorphous phase state of organic aerosols.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

TH-CD-209-06: LET-Based Adjustment of IMPT Plans Using Prioritized Optimization

Purpose: In-vitro experiments suggest an increase in proton relative biological effectiveness (RBE) towards the end of range. However, proton treatment planning and dose reporting for clinical outcome assessment has been based on physical dose and constant RBE. Therefore, treatment planning for intensity-modulated proton therapy (IMPT) is unlikely to transition radically to pure RBE-based planning. We suggest a hybrid approach where treatment plans are initially created based on physical dose constraints and prescriptions, and are subsequently altered to avoid high linear energy transfer (LET) in critical structures while limiting the degradation of the physical dose distribution. Methods: To allow fast optimization based on dose and LET we extended a GPU-based Monte-Carlo code towards providing dose-averaged LET in addition to dose for all pencil beams. After optimizing an initial IMPT plan based on physical dose, a prioritized optimization scheme is used to modify the LET distribution while constraining the physical dose objectives to values close to the initial plan. The LET optimization step is performed based on objective functions evaluated for the product of physical dose and LET (LETxD). To first approximation, LETxD represents a measure of the additional biological dose that is caused by high LET. Regarding optimization techniques, LETxD has the advantage of being a linear function of the pencil beam intensities. Results: The method is applicable to treatments where serial critical structures with maximum dose constraint are located in or near the target. We studied intra-cranial tumors (high-grade meningiomas, base-of-skull chordomas) where the target (CTV) overlaps with the brainstem and optic structures. Often, high LETxD in critical structures can be avoided while minimally compromising physical dose planning objectives. Conclusion: LET-based re-optimization of IMPT plans represents a pragmatic approach to bridge the gap between purely physical dose-based and RBE-based planning. It can be realized with fast GPU-based Monte-Carlo dose calculation. The project was in part supported by NIH grants U19 CA 021239-36 and C06 CA 059267.

60 APPLIED LIFE SCIENCES↗